==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=17-MAY-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 23-JAN-13 4IW0 . COMPND 2 MOLECULE: SERINE/THREONINE-PROTEIN KINASE TBK1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR A.LARABI,J.M.DEVOS,S.-L.NG,M.H.NANAO,A.ROUND,T.MANIATIS,D.PA . 648 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 33624.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 465 71.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 9 1.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 70 10.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 5 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-1), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+0), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+1), SAME NUMBER PER 100 RESIDUES . 37 5.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 43 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 284 43.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+5), SAME NUMBER PER 100 RESIDUES . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** . 0 0 0 0 1 0 1 0 1 0 1 2 0 1 0 1 0 0 0 0 1 0 0 1 0 0 1 0 0 3 RESIDUES PER ALPHA HELIX . 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 3 1 3 1 3 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 1 1 0 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LADDERS PER SHEET . # RESIDUE AA STRUCTURE BP1 BP2 ACC N-H-->O O-->H-N N-H-->O O-->H-N TCO KAPPA ALPHA PHI PSI X-CA Y-CA Z-CA 1 0 A G 0 0 103 0, 0.0 11,-1.3 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 140.3 103.2 63.0 -7.3 2 1 A S E -A 11 0A 78 9,-0.2 2,-0.2 10,-0.1 9,-0.2 -0.961 360.0-145.9-156.0 134.6 101.5 65.3 -9.8 3 2 A Q E -A 10 0A 37 7,-0.7 7,-2.0 -2,-0.3 2,-0.3 -0.592 18.4-176.4 -96.8 161.6 100.1 64.9 -13.4 4 3 A S E -A 9 0A 25 5,-0.2 74,-3.5 -2,-0.2 75,-0.3 -0.959 9.3-164.5-150.3 165.9 100.1 67.6 -16.1 5 4 A T - 0 0 1 3,-3.4 72,-0.2 -2,-0.3 5,-0.0 -0.388 47.5 -75.8-128.7-151.1 98.9 68.2 -19.7 6 5 A S S S+ 0 0 73 70,-0.4 71,-0.1 -2,-0.1 3,-0.0 0.876 126.9 9.9 -82.7 -42.5 99.5 70.6 -22.5 7 6 A N S S+ 0 0 60 23,-0.1 23,-2.5 22,-0.0 24,-0.4 0.393 126.4 54.3-118.3 -1.3 97.5 73.5 -21.0 8 7 A H E - B 0 29A 8 21,-0.3 -3,-3.4 22,-0.1 2,-0.3 -0.913 49.8-174.9-135.9 160.7 96.8 72.3 -17.5 9 8 A L E +AB 4 28A 72 19,-1.9 19,-2.1 -2,-0.3 2,-0.3 -0.972 9.9 176.9-153.3 141.0 98.5 70.9 -14.4 10 9 A W E -AB 3 27A 2 -7,-2.0 -7,-0.7 -2,-0.3 2,-0.3 -0.987 27.0-118.7-146.4 154.4 97.1 69.6 -11.1 11 10 A L E -A 2 0A 65 15,-0.7 3,-0.3 -2,-0.3 -9,-0.2 -0.682 15.3-139.3 -90.0 146.9 98.3 68.0 -7.8 12 11 A L E S+ 0 0 70 -11,-1.3 -10,-0.1 -2,-0.3 -1,-0.1 0.550 102.0 66.5 -79.2 -7.6 97.2 64.5 -6.8 13 12 A S E S+ 0 0 85 -12,-0.2 2,-1.1 1,-0.1 -1,-0.2 0.814 85.2 74.5 -80.2 -33.8 96.8 65.9 -3.3 14 13 A D E + 0 0 36 -3,-0.3 12,-1.1 12,-0.2 2,-0.5 -0.701 65.4 170.7 -84.7 97.6 93.9 68.2 -4.3 15 14 A I E - B 0 25A 87 -2,-1.1 10,-0.3 10,-0.2 3,-0.1 -0.941 21.0-179.8-115.6 121.0 90.9 65.8 -4.7 16 15 A L E S- 0 0 80 8,-2.7 2,-0.3 -2,-0.5 9,-0.2 0.915 72.9 -8.6 -80.3 -47.2 87.4 67.1 -5.2 17 16 A G E - B 0 24A 34 7,-1.4 7,-2.3 2,-0.0 2,-0.5 -0.977 55.8-141.6-149.1 160.5 85.7 63.7 -5.5 18 17 A Q E + B 0 23A 165 -2,-0.3 5,-0.2 5,-0.2 2,-0.1 -0.932 28.4 168.6-131.2 109.9 86.5 60.1 -5.8 19 18 A G - 0 0 46 3,-1.6 -2,-0.0 -2,-0.5 5,-0.0 -0.375 44.4 -99.3-108.1-173.0 84.4 57.8 -8.0 20 19 A A S S+ 0 0 95 -2,-0.1 24,-0.1 1,-0.1 25,-0.1 0.983 115.3 24.4 -72.5 -61.6 84.6 54.3 -9.4 21 20 A T S S+ 0 0 36 1,-0.1 21,-1.9 23,-0.1 24,-0.4 0.936 131.8 2.7 -72.1 -48.5 85.9 54.9 -12.9 22 21 A A E - C 0 41A 5 19,-0.2 -3,-1.6 22,-0.1 2,-0.3 -0.804 60.5-132.2-136.0 171.8 87.6 58.2 -12.4 23 22 A N E -BC 18 40A 22 17,-1.7 17,-1.8 -2,-0.2 2,-0.5 -0.850 17.0-133.2-121.6 162.7 88.6 60.9 -9.9 24 23 A V E -BC 17 39A 37 -7,-2.3 -8,-2.7 -2,-0.3 -7,-1.4 -0.976 21.6-167.7-122.4 127.2 88.3 64.7 -9.9 25 24 A F E -BC 15 38A 9 13,-3.5 13,-2.9 -2,-0.5 2,-0.7 -0.886 27.1-117.8-118.0 141.5 91.1 66.9 -8.9 26 25 A R E + C 0 37A 79 -12,-1.1 -15,-0.7 -2,-0.4 2,-0.3 -0.662 51.1 168.6 -72.9 114.7 91.4 70.7 -8.2 27 26 A G E -BC 10 36A 2 9,-2.5 9,-3.2 -2,-0.7 2,-0.3 -0.843 28.5-134.5-131.1 166.5 93.7 72.0 -10.8 28 27 A R E -BC 9 35A 112 -19,-2.1 -19,-1.9 -2,-0.3 7,-0.2 -0.892 26.6-108.5-121.3 149.8 95.0 75.2 -12.4 29 28 A H E > -B 8 0A 36 5,-2.3 4,-0.6 -2,-0.3 -21,-0.3 -0.468 25.7-132.0 -71.6 146.9 95.6 76.3 -15.9 30 29 A K T 4 S+ 0 0 101 -23,-2.5 -22,-0.1 2,-0.1 -1,-0.1 0.888 99.4 30.5 -69.5 -40.3 99.3 76.6 -16.9 31 30 A K T 4 S+ 0 0 169 -24,-0.4 -1,-0.1 1,-0.1 -23,-0.1 0.931 133.0 25.9 -86.4 -51.6 99.1 80.1 -18.5 32 31 A T T 4 S- 0 0 85 2,-0.1 -2,-0.1 1,-0.0 3,-0.1 0.761 89.1-135.9 -88.0 -27.7 96.4 81.9 -16.6 33 32 A G < + 0 0 39 -4,-0.6 2,-0.1 1,-0.3 -3,-0.1 0.625 49.9 154.0 79.2 14.0 96.6 80.0 -13.3 34 33 A D - 0 0 89 -6,-0.1 -5,-2.3 1,-0.1 2,-0.3 -0.448 47.6-103.1 -77.9 149.8 92.8 79.8 -13.2 35 34 A L E +C 28 0A 73 -7,-0.2 54,-0.5 -2,-0.1 2,-0.3 -0.521 45.0 163.9 -80.2 134.3 91.0 77.0 -11.4 36 35 A F E -CD 27 88A 36 -9,-3.2 -9,-2.5 -2,-0.3 2,-0.7 -0.991 38.3-115.5-144.9 150.4 89.5 74.1 -13.2 37 36 A A E -CD 26 87A 6 50,-2.5 50,-3.6 -2,-0.3 2,-0.5 -0.775 29.4-157.6 -89.7 115.1 88.2 70.6 -12.2 38 37 A I E -CD 25 86A 0 -13,-2.9 -13,-3.5 -2,-0.7 2,-0.6 -0.825 2.1-159.4 -98.1 123.9 90.3 67.9 -13.9 39 38 A K E -CD 24 85A 14 46,-1.7 46,-1.4 -2,-0.5 2,-0.6 -0.892 9.1-167.1-104.7 113.1 88.7 64.4 -14.2 40 39 A V E -CD 23 84A 4 -17,-1.8 -17,-1.7 -2,-0.6 2,-0.3 -0.882 13.2-139.1-108.0 119.1 91.3 61.6 -14.7 41 40 A F E -C 22 0A 5 42,-0.7 -19,-0.2 -2,-0.6 2,-0.1 -0.547 17.3-138.6 -75.2 131.1 90.2 58.2 -15.8 42 41 A N >> - 0 0 62 -21,-1.9 3,-1.5 -2,-0.3 4,-0.5 -0.423 27.8-102.8 -83.4 165.2 91.9 55.2 -14.1 43 42 A N G >4 S+ 0 0 113 1,-0.3 3,-1.0 2,-0.2 4,-0.3 0.769 115.7 70.6 -61.0 -27.6 93.0 52.1 -16.0 44 43 A I G >4 S+ 0 0 124 1,-0.3 3,-1.2 2,-0.2 -1,-0.3 0.839 93.0 57.7 -57.2 -34.2 90.0 50.2 -14.6 45 44 A S G X4 S+ 0 0 2 -3,-1.5 3,-0.8 -24,-0.4 -1,-0.3 0.767 93.8 66.6 -69.2 -25.8 87.8 52.2 -16.9 46 45 A F G << S+ 0 0 84 -3,-1.0 -1,-0.3 -4,-0.5 -2,-0.2 0.515 83.9 74.5 -76.6 -4.9 89.7 51.1 -20.0 47 46 A L G < S+ 0 0 149 -3,-1.2 -1,-0.3 -4,-0.3 -2,-0.1 -0.040 82.2 91.8 -95.3 29.6 88.5 47.6 -19.5 48 47 A R S < S- 0 0 65 -3,-0.8 5,-0.1 1,-0.1 -3,-0.0 -0.873 89.2 -85.3-118.5 155.3 85.1 48.6 -20.8 49 48 A P > - 0 0 77 0, 0.0 4,-1.3 0, 0.0 3,-0.4 -0.064 39.8-108.9 -57.7 162.6 83.8 48.5 -24.4 50 49 A V T 4 S+ 0 0 128 1,-0.2 4,-0.3 2,-0.2 -4,-0.0 0.601 113.8 58.3 -73.1 -12.3 84.5 51.3 -26.8 51 50 A D T > S+ 0 0 88 2,-0.1 4,-1.5 3,-0.1 -1,-0.2 0.852 102.2 50.9 -85.4 -36.9 80.9 52.5 -26.8 52 51 A V H > S+ 0 0 21 -3,-0.4 4,-0.9 1,-0.2 -2,-0.2 0.925 112.4 44.4 -68.1 -46.7 80.5 53.1 -23.1 53 52 A Q H < S+ 0 0 38 -4,-1.3 4,-0.4 1,-0.2 -1,-0.2 0.659 110.4 59.9 -72.6 -15.7 83.7 55.3 -22.7 54 53 A M H >> S+ 0 0 101 -4,-0.3 4,-1.9 -5,-0.2 3,-0.8 0.899 95.8 59.0 -76.3 -44.6 82.7 57.1 -25.9 55 54 A R H 3X S+ 0 0 27 -4,-1.5 4,-2.5 1,-0.2 5,-0.2 0.886 95.6 59.0 -55.7 -50.6 79.3 58.5 -24.7 56 55 A E H 3X S+ 0 0 6 -4,-0.9 4,-1.2 1,-0.3 -1,-0.2 0.796 112.4 42.3 -55.0 -31.4 80.5 60.5 -21.7 57 56 A F H <> S+ 0 0 12 -3,-0.8 4,-1.0 -4,-0.4 -1,-0.3 0.852 115.8 47.8 -80.6 -37.7 82.7 62.6 -24.0 58 57 A E H X S+ 0 0 75 -4,-1.9 4,-0.8 1,-0.2 -2,-0.2 0.679 109.8 56.6 -75.8 -17.8 80.0 62.8 -26.7 59 58 A V H X S+ 0 0 0 -4,-2.5 4,-0.7 -5,-0.2 3,-0.4 0.928 105.5 46.4 -76.6 -49.2 77.5 63.8 -24.0 60 59 A L H < S+ 0 0 13 -4,-1.2 11,-0.3 1,-0.2 -2,-0.2 0.740 106.6 60.8 -68.8 -23.4 79.4 66.8 -22.7 61 60 A K H < S+ 0 0 124 -4,-1.0 -1,-0.2 1,-0.2 -2,-0.2 0.881 109.1 41.7 -68.3 -38.6 80.0 68.1 -26.2 62 61 A K H < S+ 0 0 142 -4,-0.8 2,-0.5 -3,-0.4 -1,-0.2 0.551 107.4 76.7 -85.3 -9.2 76.2 68.3 -26.8 63 62 A L < + 0 0 7 -4,-0.7 8,-0.4 -3,-0.1 2,-0.3 -0.912 43.4 147.5-116.4 121.4 75.5 69.8 -23.4 64 63 A N + 0 0 97 -2,-0.5 2,-0.3 6,-0.1 5,-0.1 -0.904 21.2 141.4-148.3 118.7 76.1 73.4 -22.3 65 64 A H B > -F 68 0B 58 3,-0.5 3,-0.6 -2,-0.3 5,-0.1 -0.928 58.9-114.6-150.9 168.4 73.8 75.1 -19.7 66 65 A K T 3 S+ 0 0 150 -2,-0.3 57,-0.1 1,-0.2 4,-0.1 0.703 121.4 45.4 -80.4 -22.2 73.7 77.4 -16.7 67 66 A N T 3 S+ 0 0 11 55,-0.2 89,-2.1 88,-0.1 2,-0.4 0.073 107.4 73.0-105.8 20.3 72.4 74.6 -14.6 68 67 A I B < S-Fg 65 156B 1 -3,-0.6 -3,-0.5 87,-0.3 2,-0.3 -0.997 92.6-108.3-135.7 130.7 75.1 72.2 -16.0 69 68 A V - 0 0 4 87,-2.3 2,-0.3 -2,-0.4 -3,-0.1 -0.401 42.2-123.8 -60.1 117.3 78.8 72.3 -15.2 70 69 A K - 0 0 89 -2,-0.3 18,-0.6 -5,-0.1 2,-0.6 -0.463 12.9-144.9 -72.4 126.0 80.5 73.6 -18.4 71 70 A L E -E 87 0A 29 -8,-0.4 16,-0.2 -11,-0.3 3,-0.1 -0.818 15.5-174.6 -87.4 121.7 83.2 71.5 -20.0 72 71 A F E - 0 0 94 14,-2.4 2,-0.3 -2,-0.6 -1,-0.2 0.892 57.2 -17.4 -87.1 -43.6 85.8 73.8 -21.4 73 72 A A E -E 86 0A 37 13,-0.7 13,-2.0 2,-0.0 2,-0.5 -0.990 48.5-128.6-159.7 162.0 88.1 71.4 -23.2 74 73 A I E +E 85 0A 65 -2,-0.3 2,-0.2 11,-0.2 11,-0.2 -0.960 39.5 163.1-119.5 112.7 89.3 67.8 -23.7 75 74 A E E -E 84 0A 24 9,-1.5 9,-3.0 -2,-0.5 2,-0.4 -0.687 32.7-111.8-123.7 175.6 93.1 67.3 -23.4 76 75 A E E -E 83 0A 77 7,-0.2 -70,-0.4 -2,-0.2 7,-0.2 -0.888 29.7-111.7-113.8 141.9 95.6 64.5 -22.9 77 76 A E > - 0 0 2 5,-2.1 4,-0.6 -2,-0.4 -72,-0.3 -0.311 29.2-119.5 -65.2 151.3 97.9 63.9 -19.9 78 77 A T T 4 S+ 0 0 59 -74,-3.5 -73,-0.1 2,-0.1 -1,-0.1 0.872 102.0 20.0 -63.5 -40.3 101.6 64.4 -20.5 79 78 A T T 4 S+ 0 0 101 -75,-0.3 -1,-0.1 1,-0.1 -74,-0.0 0.925 132.3 32.3 -95.1 -67.1 102.7 60.8 -19.7 80 79 A T T 4 S- 0 0 60 1,-0.1 -2,-0.1 2,-0.1 3,-0.1 0.648 89.7-139.1 -69.5 -15.3 99.8 58.4 -19.9 81 80 A R < + 0 0 134 -4,-0.6 2,-0.2 1,-0.2 -3,-0.1 0.753 44.4 163.3 57.0 26.7 98.1 60.4 -22.7 82 81 A H - 0 0 45 1,-0.1 -5,-2.1 -6,-0.1 2,-0.5 -0.476 46.9-103.7 -74.0 145.0 94.8 59.7 -20.9 83 82 A K E - E 0 76A 115 -7,-0.2 -42,-0.7 -2,-0.2 2,-0.3 -0.579 42.8-168.9 -71.8 118.9 91.8 61.8 -21.8 84 83 A V E -DE 40 75A 0 -9,-3.0 -9,-1.5 -2,-0.5 2,-0.5 -0.863 14.7-133.5-111.9 147.2 91.2 64.4 -19.1 85 84 A L E -DE 39 74A 1 -46,-1.4 -46,-1.7 -2,-0.3 2,-1.1 -0.869 4.9-149.2-104.7 126.0 88.2 66.6 -18.6 86 85 A I E +DE 38 73A 1 -13,-2.0 -14,-2.4 -2,-0.5 -13,-0.7 -0.772 31.4 179.7 -93.1 96.3 88.6 70.3 -17.9 87 86 A M E -DE 37 71A 14 -50,-3.6 -50,-2.5 -2,-1.1 2,-0.3 -0.498 35.0 -92.0 -98.5 163.9 85.5 71.1 -15.8 88 87 A E E -D 36 0A 39 -18,-0.6 2,-0.3 -52,-0.2 -52,-0.1 -0.598 43.6-127.7 -73.8 128.8 84.1 74.2 -14.2 89 88 A F - 0 0 42 -54,-0.5 -54,-0.1 -2,-0.3 -1,-0.1 -0.619 18.3-165.3 -84.0 135.2 85.3 74.5 -10.6 90 89 A C > + 0 0 10 -2,-0.3 3,-1.8 1,-0.1 54,-0.2 -0.788 8.0 179.6-122.1 87.2 82.7 75.1 -7.8 91 90 A P T 3 S+ 0 0 94 0, 0.0 -1,-0.1 0, 0.0 54,-0.1 0.677 74.2 73.4 -62.4 -20.3 84.5 76.2 -4.6 92 91 A C T 3 S- 0 0 40 52,-0.6 2,-0.1 1,-0.3 53,-0.1 0.499 102.2-130.1 -76.1 -2.9 81.3 76.5 -2.7 93 92 A G < - 0 0 16 -3,-1.8 51,-1.9 51,-0.2 -1,-0.3 -0.398 30.0 -57.9 89.5-166.1 81.1 72.7 -2.6 94 93 A S B > -H 143 0B 13 49,-0.2 4,-1.4 -2,-0.1 49,-0.2 -0.413 52.4 -94.4-104.1-176.6 78.2 70.4 -3.4 95 94 A L H > S+ 0 0 0 47,-2.0 4,-2.1 44,-1.5 45,-0.2 0.832 128.4 57.5 -66.4 -31.7 74.6 70.2 -2.1 96 95 A Y H > S+ 0 0 126 43,-1.6 4,-0.5 46,-0.2 -1,-0.2 0.860 103.3 52.2 -64.0 -37.4 76.0 67.5 0.2 97 96 A T H 4 S+ 0 0 69 42,-0.3 3,-0.4 1,-0.2 4,-0.3 0.856 110.2 48.8 -67.1 -35.7 78.5 70.1 1.6 98 97 A V H >< S+ 0 0 7 -4,-1.4 3,-1.4 1,-0.2 6,-0.3 0.886 106.2 55.2 -70.7 -40.4 75.7 72.5 2.2 99 98 A L H 3< S+ 0 0 11 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.586 97.2 66.9 -71.8 -9.8 73.5 69.9 4.0 100 99 A E T 3< S+ 0 0 57 -4,-0.5 -1,-0.3 -3,-0.4 -2,-0.2 0.659 75.2 103.1 -83.0 -18.6 76.4 69.3 6.4 101 100 A E S X S- 0 0 67 -3,-1.4 3,-2.0 -4,-0.3 4,-0.1 -0.533 78.9-131.2 -66.6 127.3 76.0 72.8 7.8 102 101 A P G > S+ 0 0 8 0, 0.0 3,-1.2 0, 0.0 4,-0.3 0.719 103.4 63.3 -54.4 -28.9 74.2 72.5 11.2 103 102 A S G 3 S+ 0 0 45 1,-0.3 3,-0.4 2,-0.1 -4,-0.1 0.783 105.1 46.4 -68.5 -27.3 71.7 75.2 10.3 104 103 A N G X S+ 0 0 11 -3,-2.0 3,-1.5 -6,-0.3 -1,-0.3 0.238 81.4 101.9 -98.1 11.5 70.4 73.1 7.5 105 104 A A T < S+ 0 0 25 -3,-1.2 -1,-0.2 1,-0.3 -2,-0.1 0.799 89.1 39.9 -66.6 -29.3 70.2 69.9 9.6 106 105 A Y T 3 S- 0 0 47 -3,-0.4 -1,-0.3 1,-0.4 112,-0.2 -0.023 136.3 -60.1-107.9 28.4 66.4 70.4 10.0 107 106 A G < - 0 0 0 -3,-1.5 -1,-0.4 161,-0.2 109,-0.3 -0.001 60.9 -76.2 110.4 147.5 65.9 71.5 6.4 108 107 A L - 0 0 0 107,-3.8 161,-0.3 1,-0.1 -4,-0.0 -0.268 56.9 -92.7 -67.5 158.0 67.0 74.3 4.1 109 108 A P > - 0 0 40 0, 0.0 4,-1.4 0, 0.0 5,-0.2 -0.272 38.4-107.3 -63.1 163.0 65.6 77.8 4.3 110 109 A E H > S+ 0 0 54 159,-0.4 4,-0.9 1,-0.2 160,-0.1 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92.4 24.6 539 547 A R <> + 0 0 141 -3,-0.7 4,-1.5 -4,-0.5 5,-0.1 0.845 38.8 152.2 56.5 40.2 68.8 91.0 22.0 540 548 A N H > S+ 0 0 11 -5,-0.4 4,-2.2 2,-0.2 5,-0.2 0.878 71.2 50.1 -65.5 -39.4 67.9 87.4 22.8 541 549 A V H > S+ 0 0 26 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.900 108.3 51.8 -67.0 -42.6 68.8 86.2 19.2 542 550 A E H > S+ 0 0 76 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.838 109.8 51.7 -61.9 -34.2 72.2 88.0 19.3 543 551 A K H X S+ 0 0 107 -4,-1.5 4,-1.7 2,-0.2 3,-0.3 0.947 110.4 46.2 -66.0 -50.4 72.8 86.2 22.6 544 552 A L H X S+ 0 0 2 -4,-2.2 4,-1.9 1,-0.2 -2,-0.2 0.837 110.2 55.5 -61.2 -34.0 72.0 82.8 21.2 545 553 A Q H X S+ 0 0 82 -4,-2.2 4,-1.7 2,-0.2 -1,-0.2 0.856 103.5 55.0 -68.2 -35.7 74.1 83.5 18.1 546 554 A V H X S+ 0 0 81 -4,-1.5 4,-1.5 -3,-0.3 -2,-0.2 0.942 111.0 42.7 -63.3 -50.5 77.1 84.2 20.3 547 555 A L H X S+ 0 0 26 -4,-1.7 4,-1.8 1,-0.2 -1,-0.2 0.880 114.0 53.5 -60.9 -38.5 77.0 80.9 22.0 548 556 A L H X S+ 0 0 11 -4,-1.9 4,-2.5 1,-0.2 -2,-0.2 0.800 104.3 55.8 -67.5 -29.0 76.3 79.4 18.6 549 557 A N H X S+ 0 0 79 -4,-1.7 4,-0.7 2,-0.2 -1,-0.2 0.840 108.2 47.2 -70.1 -34.2 79.4 81.1 17.3 550 558 A C H X S+ 0 0 50 -4,-1.5 4,-1.2 2,-0.2 -2,-0.2 0.816 114.0 49.0 -74.2 -31.0 81.5 79.4 20.0 551 559 A M H X S+ 0 0 0 -4,-1.8 4,-2.3 2,-0.2 -2,-0.2 0.897 109.1 49.4 -74.6 -42.5 79.8 76.1 19.2 552 560 A T H X S+ 0 0 39 -4,-2.5 4,-1.4 1,-0.2 -1,-0.2 0.691 107.5 58.2 -70.9 -17.3 80.4 76.3 15.4 553 561 A E H X S+ 0 0 145 -4,-0.7 4,-0.9 2,-0.2 -1,-0.2 0.892 109.7 42.1 -75.1 -42.1 84.0 77.2 16.2 554 562 A I H X S+ 0 0 22 -4,-1.2 4,-2.0 2,-0.2 -2,-0.2 0.877 111.3 56.6 -70.6 -40.2 84.4 73.9 18.1 555 563 A Y H X S+ 0 0 5 -4,-2.3 4,-1.4 1,-0.2 -2,-0.2 0.926 107.3 46.0 -59.9 -49.3 82.5 71.9 15.5 556 564 A Y H X S+ 0 0 107 -4,-1.4 4,-1.1 1,-0.2 -1,-0.2 0.774 113.0 52.1 -66.6 -25.7 84.7 72.9 12.5 557 565 A Q H X S+ 0 0 73 -4,-0.9 4,-1.4 2,-0.2 -1,-0.2 0.817 106.0 54.0 -75.8 -32.5 87.7 72.1 14.7 558 566 A F H X S+ 0 0 0 -4,-2.0 4,-1.8 2,-0.2 -145,-0.2 0.774 103.9 56.4 -71.4 -27.1 86.3 68.7 15.5 559 567 A K H X S+ 0 0 75 -4,-1.4 4,-1.8 2,-0.2 -1,-0.2 0.894 107.7 46.8 -69.2 -41.8 86.0 68.0 11.8 560 568 A K H X S+ 0 0 118 -4,-1.1 4,-1.0 2,-0.2 -2,-0.2 0.793 112.2 51.2 -70.0 -28.6 89.7 68.7 11.3 561 569 A D H < S+ 0 0 9 -4,-1.4 4,-0.4 2,-0.2 -2,-0.2 0.830 111.0 47.9 -73.7 -34.2 90.4 66.5 14.3 562 570 A K H >< S+ 0 0 79 -4,-1.8 3,-0.5 1,-0.2 -2,-0.2 0.811 108.9 55.3 -72.1 -30.7 88.3 63.8 12.7 563 571 A A H 3< S+ 0 0 77 -4,-1.8 -2,-0.2 1,-0.2 -1,-0.2 0.766 100.9 57.6 -74.3 -26.8 90.2 64.3 9.5 564 572 A E T 3< S- 0 0 126 -4,-1.0 2,-2.7 1,-0.1 -1,-0.2 0.664 88.2-155.2 -74.8 -18.1 93.5 63.7 11.2 565 573 A R S < S+ 0 0 222 -3,-0.5 2,-0.3 -4,-0.4 -156,-0.1 -0.116 77.4 38.1 65.5 -42.7 92.3 60.2 12.3 566 574 A R S S- 0 0 191 -2,-2.7 2,-0.3 -3,-0.1 6,-0.0 -0.981 78.4-150.3-131.9 150.0 94.8 60.5 15.2 567 575 A L - 0 0 14 -2,-0.3 -6,-0.0 1,-0.0 2,-0.0 -0.869 18.7-113.1-119.7 151.1 95.8 63.5 17.2 568 576 A A > - 0 0 53 -2,-0.3 4,-1.7 1,-0.1 5,-0.2 -0.300 45.6 -97.4 -68.5 166.0 98.9 64.6 19.0 569 577 A Y H > S+ 0 0 167 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.858 121.9 53.8 -56.8 -38.2 98.7 64.8 22.8 570 578 A N H > S+ 0 0 107 1,-0.2 4,-1.7 2,-0.2 5,-0.2 0.981 112.3 39.1 -60.4 -61.5 98.0 68.5 22.8 571 579 A E H > S+ 0 0 89 1,-0.2 4,-1.1 2,-0.2 -1,-0.2 0.718 114.0 60.1 -64.2 -21.1 95.1 68.5 20.4 572 580 A E H X S+ 0 0 48 -4,-1.7 4,-1.5 2,-0.2 -1,-0.2 0.954 107.3 39.2 -71.6 -53.1 93.7 65.4 22.0 573 581 A Q H X S+ 0 0 35 -4,-2.0 4,-1.7 1,-0.2 -2,-0.2 0.831 114.2 54.2 -71.4 -33.1 93.3 66.6 25.6 574 582 A I H X S+ 0 0 82 -4,-1.7 4,-3.3 -5,-0.2 -1,-0.2 0.876 105.8 54.6 -65.7 -37.1 92.0 70.0 24.5 575 583 A H H X S+ 0 0 3 -4,-1.1 4,-0.8 1,-0.2 -2,-0.2 0.882 108.0 49.3 -60.5 -39.6 89.4 68.1 22.4 576 584 A K H X S+ 0 0 90 -4,-1.5 4,-0.5 2,-0.2 -1,-0.2 0.832 114.7 45.1 -68.1 -33.3 88.4 66.3 25.7 577 585 A F H >X S+ 0 0 127 -4,-1.7 4,-1.3 1,-0.2 3,-0.7 0.896 110.8 51.1 -77.0 -42.6 88.2 69.7 27.4 578 586 A D H 3X S+ 0 0 35 -4,-3.3 4,-2.3 1,-0.2 -1,-0.2 0.635 96.0 73.0 -71.4 -14.3 86.3 71.5 24.7 579 587 A K H 3X S+ 0 0 23 -4,-0.8 4,-1.2 2,-0.2 -1,-0.2 0.874 104.5 37.0 -68.4 -38.0 83.7 68.6 24.6 580 588 A Q H S+ 0 0 48 -4,-2.0 5,-1.2 1,-0.2 4,-1.0 0.775 114.3 52.7 -70.3 -27.1 68.2 80.6 28.0 593 601 A F H <>S+ 0 0 12 -4,-2.3 5,-2.5 3,-0.2 6,-0.2 0.903 115.6 36.8 -74.8 -43.1 65.9 79.6 25.1 594 602 A T H <>S+ 0 0 61 -4,-2.5 5,-0.8 3,-0.2 -2,-0.2 0.841 122.8 41.6 -79.8 -35.2 63.3 77.9 27.2 595 603 A D H <5S+ 0 0 88 -4,-2.2 -3,-0.2 -5,-0.2 -2,-0.2 0.691 131.2 17.8 -89.0 -20.1 63.3 80.2 30.3 596 604 A E T X5S+ 0 0 52 -4,-1.0 4,-1.8 -5,-0.2 5,-0.2 0.773 127.1 36.0-114.3 -65.4 63.5 83.5 28.5 597 605 A C H >> S+ 0 0 33 -4,-0.5 3,-1.8 2,-0.1 4,-1.5 0.841 105.0 56.1 -90.6 -40.8 10.3 111.7 7.3 640 648 A Q T 3< S+ 0 0 96 -4,-4.4 4,-0.2 1,-0.3 -3,-0.2 0.657 110.5 47.8 -69.0 -16.2 12.1 114.5 5.5 641 649 A E T 34 S+ 0 0 111 -5,-0.2 -1,-0.3 -4,-0.2 -2,-0.1 0.217 107.5 59.4-105.1 12.5 9.8 114.0 2.6 642 650 A Y T <4 S+ 0 0 95 -3,-1.8 -2,-0.2 2,-0.0 -3,-0.1 0.842 117.9 18.8-102.4 -55.1 6.7 114.0 4.8 643 651 A T S >< S+ 0 0 12 -4,-1.5 3,-1.1 1,-0.2 -3,-0.1 0.798 125.1 53.6 -90.2 -32.9 6.6 117.3 6.6 644 652 A N G > S+ 0 0 98 -5,-0.5 3,-0.5 1,-0.2 -1,-0.2 0.703 106.9 54.5 -74.9 -19.3 8.9 119.2 4.3 645 653 A E G > S+ 0 0 85 1,-0.2 3,-0.6 2,-0.1 -1,-0.2 0.228 80.0 92.4 -96.7 12.9 6.7 118.2 1.4 646 654 A L G < S+ 0 0 108 -3,-1.1 3,-0.3 1,-0.2 -1,-0.2 0.591 80.2 62.4 -75.9 -10.9 3.6 119.6 3.1 647 655 A Q G < + 0 0 145 -3,-0.5 -1,-0.2 1,-0.2 -2,-0.1 -0.270 61.2 122.2-111.4 43.7 4.4 122.9 1.2 648 656 A E < 0 0 143 -3,-0.6 -1,-0.2 1,-0.3 -2,-0.1 0.918 360.0 360.0 -70.6 -44.7 4.1 121.6 -2.4 649 657 A T 0 0 190 -3,-0.3 -1,-0.3 0, 0.0 0, 0.0 -0.789 360.0 360.0-154.3 360.0 1.4 124.2 -3.3